New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

Marcus Fehse; Mouna Ben Yahia; Laure Monconduit; Frédéric Lemoigno; Marie-Liesse Doublet; Florent Fischer; Cécile Tessier; Lorenzo Stievano

doi:10.1021/jp507574e

New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp507574e ◽

2014 ◽

Vol 118 (47) ◽

pp. 27210-27218 ◽

Cited By ~ 17

Author(s):

Marcus Fehse ◽

Mouna Ben Yahia ◽

Laure Monconduit ◽

Frédéric Lemoigno ◽

Marie-Liesse Doublet ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

X Ray Absorption

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Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles calculations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2016.11.032 ◽

2017 ◽

Vol 198 ◽

pp. 218-228 ◽

Cited By ~ 28

Author(s):

J. Podder ◽

J. Lin ◽

W. Sun ◽

S.M. Botis ◽

J. Tse ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations

ACS Energy Letters ◽

10.1021/acsenergylett.7b00182 ◽

2017 ◽

Vol 2 (5) ◽

pp. 1183-1189 ◽

Cited By ~ 11

Author(s):

Walter S. Drisdell ◽

Linn Leppert ◽

Carolin M. Sutter-Fella ◽

Yufeng Liang ◽

Yanbo Li ◽

...

Keyword(s):

High Resolution ◽

Absorption Spectroscopy ◽

First Principles ◽

Scale Structure ◽

Atomic Scale ◽

First Principles Calculations ◽

X Ray ◽

Halide Perovskites ◽

X Ray Absorption ◽

Lead Halide

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Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations

Advanced Energy Materials ◽

10.1002/aenm.201500285 ◽

2015 ◽

Vol 5 (16) ◽

pp. 1500285 ◽

Cited By ~ 70

Author(s):

Kevin H. Wujcik ◽

Tod A. Pascal ◽

C. D. Pemmaraju ◽

Didier Devaux ◽

Wayne C. Stolte ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Initial Discharge ◽

Sulfur Battery ◽

X Ray Absorption ◽

Lithium Sulfur

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Nanoscale disorder and local electronic properties ofCaCu3Ti4O12: An integrated study of electron, neutron, and x-ray diffraction, x-ray absorption fine structure, and first-principles calculations

Physical Review B ◽

10.1103/physrevb.81.144203 ◽

2010 ◽

Vol 81 (14) ◽

Cited By ~ 44

Author(s):

Jin-Cheng Zheng ◽

A. I. Frenkel ◽

L. Wu ◽

J. Hanson ◽

W. Ku ◽

...

Keyword(s):

Fine Structure ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption ◽

Integrated Study

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Incorporation of Mn inAlxGa1−xNprobed by x-ray absorption and emission spectroscopy, high-resolution microscopy, x-ray diffraction, and first-principles calculations

Physical Review B ◽

10.1103/physrevb.92.115308 ◽

2015 ◽

Vol 92 (11) ◽

Author(s):

Mauro Rovezzi ◽

Wolfgang Schlögelhofer ◽

Thibaut Devillers ◽

Nevill Gonzalez Szwacki ◽

Tian Li ◽

...

Keyword(s):

High Resolution ◽

First Principles ◽

Emission Spectroscopy ◽

First Principles Calculations ◽

X Ray Diffraction ◽

Absorption And Emission ◽

X Ray ◽

X Ray Absorption ◽

Absorption And Emission Spectroscopy ◽

High Resolution Microscopy

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In Situ x-Ray Absorption Spectroscopy and First-Principles Calculations On Structural Changes of Li2MnO3 During Charge and Discharge Processes

ECS Meeting Abstracts ◽

10.1149/ma2013-02/14/970 ◽

2013 ◽

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

Structural Changes ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides: First-principles calculations and x-ray absorption spectroscopy measurements for Co inLiMnO2

Physical Review B ◽

10.1103/physrevb.68.012101 ◽

2003 ◽

Vol 68 (1) ◽

Cited By ~ 22

Author(s):

R. Prasad ◽

R. Benedek ◽

A. J. Kropf ◽

C. S. Johnson ◽

A. D. Robertson ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

Teller Distortion ◽

X Ray ◽

Jahn Teller ◽

X Ray Absorption ◽

Jahn Teller Distortion ◽

Mn Oxides

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Probing the local environment of substitutional Al $$^{3+}$$ 3 + in goethite using X-ray absorption spectroscopy and first-principles calculations

Physics and Chemistry of Minerals ◽

10.1007/s00269-015-0788-z ◽

2015 ◽

Vol 43 (3) ◽

pp. 217-227 ◽

Cited By ~ 7

Author(s):

Manoj Ducher ◽

Marc Blanchard ◽

Delphine Vantelon ◽

Ruidy Nemausat ◽

Delphine Cabaret

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

Local Environment ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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High-resolution x-ray absorption spectroscopy of BaTiO3: Experiment and first-principles calculations

Physical Review B ◽

10.1103/physrevb.84.195135 ◽

2011 ◽

Vol 84 (19) ◽

Cited By ~ 19

Author(s):

A. Chassé ◽

St. Borek ◽

K.-M. Schindler ◽

M. Trautmann ◽

M. Huth ◽

...

Keyword(s):

High Resolution ◽

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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Local structure of stoichiometric and oxygen-deficient A2Ti6O13 (A = Li, Na, and K) studied by X-ray absorption spectroscopy and first-principles calculations

Journal of Applied Physics ◽

10.1063/1.5052032 ◽

2018 ◽

Vol 124 (15) ◽

pp. 155101 ◽

Cited By ~ 5

Author(s):

Jarin Kanchanawarin ◽

Wanwisa Limphirat ◽

Pratya Promchana ◽

Tawan Sooknoi ◽

Tosapol Maluangnont ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

Local Structure ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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